[(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate

C22H33NO4 — CID 144540190

IUPAC[(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@H](C2)NCC1
InChIInChI=1S/C22H33NO4/c1-16(2)27-21(24)26-15-25-19-9-8-17-13-18-7-5-4-6-10-22(3,11-12-23-18)20(17)14-19/h8-9,14,16,18,23H,4-7,10-13,15H2,1-3H3/t18-,22+/m1/s1
InChIKeyKBIBDECHLKCCCU-GCJKJVERSA-N
MW375.51 g/mol
LogP4.71
Rot. Bonds4

About [(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate

[(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate (PubChem CID 144540190) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is [(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate
PubChem CID144540190
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name[(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@H](C2)NCC1
InChIInChI=1S/C22H33NO4/c1-16(2)27-21(24)26-15-25-19-9-8-17-13-18-7-5-4-6-10-22(3,11-12-23-18)20(17)14-19/h8-9,14,16,18,23H,4-7,10-13,15H2,1-3H3/t18-,22+/m1/s1
InChIKeyKBIBDECHLKCCCU-GCJKJVERSA-N
XLogP4.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid
CID 25073229
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde
CID 161007706
[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2-hydroxybenzoic acid
CID 25074151
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 1-phenylpropan-2-yl carbonate
CID 42608601
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentyl carbonate
CID 42608681
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate
CID 67519185
benzyl (1R,9R,10R)-4-(propan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519177
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 67519229
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
CID 67519263
(1R,9S,15S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
CID 138672240
(1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine
CID 142351095
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;formic acid
CID 68591639

Frequently Asked Questions

What is the IUPAC name of [(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate (CID 144540190) is [(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@H](C2)NCC1.
What is the InChIKey of [(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate?
The InChIKey is KBIBDECHLKCCCU-GCJKJVERSA-N. The full InChI is InChI=1S/C22H33NO4/c1-16(2)27-21(24)26-15-25-19-9-8-17-13-18-7-5-4-6-10-22(3,11-12-23-18)20(17)14-19/h8-9,14,16,18,23H,4-7,10-13,15H2,1-3H3/t18-,22+/m1/s1.
What are the key properties of [(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate?
[(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate has a molecular weight of 375.51 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 144540190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).